[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate

C34H33FO3 — CID 15724833

IUPAC[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate
SMILESC=CC(C)c1cc(-c2ccc(C(=O)Oc3ccc(-c4ccc(F)cc4)cc3)cc2)ccc1OCCCCC
InChIInChI=1S/C34H33FO3/c1-4-6-7-22-37-33-21-16-29(23-32(33)24(3)5-2)27-8-10-28(11-9-27)34(36)38-31-19-14-26(15-20-31)25-12-17-30(35)18-13-25/h5,8-21,23-24H,2,4,6-7,22H2,1,3H3
InChIKeyFVNBVUADHZOKNK-UHFFFAOYSA-N
MW508.63 g/mol
LogP9.24
Rot. Bonds11

About [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate

[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate (PubChem CID 15724833) has the molecular formula C34H33FO3 and a molecular weight of 508.63 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate
PubChem CID15724833
Molecular FormulaC34H33FO3
Molecular Weight508.63 g/mol
Exact Mass508.24
IUPAC Name[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate
SMILESC=CC(C)c1cc(-c2ccc(C(=O)Oc3ccc(-c4ccc(F)cc4)cc3)cc2)ccc1OCCCCC
InChIInChI=1S/C34H33FO3/c1-4-6-7-22-37-33-21-16-29(23-32(33)24(3)5-2)27-8-10-28(11-9-27)34(36)38-31-19-14-26(15-20-31)25-12-17-30(35)18-13-25/h5,8-21,23-24H,2,4,6-7,22H2,1,3H3
InChIKeyFVNBVUADHZOKNK-UHFFFAOYSA-N
XLogP9.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate?
The IUPAC name of [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate (CID 15724833) is [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate is C=CC(C)c1cc(-c2ccc(C(=O)Oc3ccc(-c4ccc(F)cc4)cc3)cc2)ccc1OCCCCC.
What is the InChIKey of [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate?
The InChIKey is FVNBVUADHZOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FO3/c1-4-6-7-22-37-33-21-16-29(23-32(33)24(3)5-2)27-8-10-28(11-9-27)34(36)38-31-19-14-26(15-20-31)25-12-17-30(35)18-13-25/h5,8-21,23-24H,2,4,6-7,22H2,1,3H3.
What are the key properties of [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate?
[4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate has a molecular weight of 508.63 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl] 4-(3-but-3-en-2-yl-4-pentoxyphenyl)benzoate is sourced from PubChem (CID 15724833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).